REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pns_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPEQIDWRKK GAVTPVKNQG KcGSCWAFST VSTVESINQI RTGNLISLSE DATA SEQUENCE QQLVDcNKKN HGcKGGAFVY AYQYIIDNGG IDTEANYPYK AVQGPcRAAK DATA SEQUENCE KVVRIDGYKG VPHcNENALK KAVASQPSVV AIDASSKQFQ HYKSGIFSGP DATA SEQUENCE cGTKLNHGVV IVGYWKDYWI VRNSWGRYWG EQGYIRMKRV GGcGLcGIAR DATA SEQUENCE LPYYPTKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.913 176.870 0.072 0.000 1.165 1 L CA 0.000 54.879 54.840 0.065 0.000 0.813 1 L CB 0.000 42.094 42.059 0.059 0.000 0.961 2 P HA 0.185 nan 4.420 nan 0.000 0.268 2 P C 0.683 178.063 177.300 0.132 0.000 1.208 2 P CA -0.182 62.936 63.100 0.029 0.000 0.777 2 P CB 0.890 32.541 31.700 -0.081 0.000 0.875 3 E N 0.420 120.662 120.200 0.071 0.000 2.358 3 E HA -0.063 4.288 4.350 0.001 0.000 0.195 3 E C 0.558 177.289 176.600 0.218 0.000 1.010 3 E CA 0.834 57.321 56.400 0.146 0.000 0.856 3 E CB 0.184 29.939 29.700 0.092 0.000 0.795 3 E HN 0.667 nan 8.360 nan 0.000 0.504 4 Q N -0.541 119.225 119.800 -0.057 0.000 2.472 4 Q HA 0.624 4.965 4.340 0.001 0.000 0.281 4 Q C -1.187 174.433 176.000 -0.633 0.000 0.997 4 Q CA -0.642 54.952 55.803 -0.348 0.000 0.828 4 Q CB 1.921 30.328 28.738 -0.552 0.000 1.443 4 Q HN 0.039 nan 8.270 nan 0.000 0.390 5 I N 0.987 121.062 120.570 -0.826 0.000 2.785 5 I HA 0.393 4.564 4.170 0.001 0.000 0.293 5 I C -2.311 173.444 176.117 -0.603 0.000 1.446 5 I CA -0.332 60.514 61.300 -0.756 0.000 1.028 5 I CB 2.403 39.901 38.000 -0.837 0.000 1.349 5 I HN 0.840 nan 8.210 nan 0.000 0.438 6 D N 5.614 125.695 120.400 -0.532 0.000 2.386 6 D HA 0.232 4.873 4.640 0.001 0.000 0.247 6 D C -0.077 176.051 176.300 -0.286 0.000 1.336 6 D CA -0.247 53.574 54.000 -0.299 0.000 0.976 6 D CB 0.778 41.447 40.800 -0.219 0.000 1.257 6 D HN 0.534 nan 8.370 nan 0.000 0.570 7 W N 2.528 123.791 121.300 -0.062 0.000 2.468 7 W HA -0.022 4.638 4.660 0.001 0.000 0.262 7 W C 2.152 178.655 176.519 -0.028 0.000 1.241 7 W CA 0.132 57.455 57.345 -0.038 0.000 1.232 7 W CB 0.194 29.651 29.460 -0.005 0.000 1.124 7 W HN 0.300 nan 8.180 nan 0.000 0.597 8 R N 0.428 121.009 120.500 0.134 0.000 2.092 8 R HA -0.100 4.241 4.340 0.001 0.000 0.231 8 R C 1.737 178.051 176.300 0.024 0.000 1.119 8 R CA 1.139 57.282 56.100 0.072 0.000 0.970 8 R CB -0.355 29.930 30.300 -0.025 0.000 0.864 8 R HN 0.167 nan 8.270 nan 0.000 0.440 9 K N 0.477 120.854 120.400 -0.038 0.000 2.525 9 K HA -0.028 4.293 4.320 0.001 0.000 0.192 9 K C 1.004 177.572 176.600 -0.054 0.000 1.029 9 K CA 0.714 56.960 56.287 -0.068 0.000 1.029 9 K CB 0.284 32.705 32.500 -0.132 0.000 0.814 9 K HN 0.112 nan 8.250 nan 0.000 0.503 10 K N -0.339 120.056 120.400 -0.007 0.000 2.373 10 K HA 0.108 4.428 4.320 0.001 0.000 0.202 10 K C 0.514 177.179 176.600 0.109 0.000 1.025 10 K CA 0.280 56.588 56.287 0.034 0.000 1.115 10 K CB 1.220 33.736 32.500 0.027 0.000 0.858 10 K HN 0.208 nan 8.250 nan 0.000 0.525 11 G N 1.434 110.292 108.800 0.097 0.000 2.160 11 G HA2 -0.326 3.635 3.960 0.001 0.000 0.251 11 G HA3 -0.326 3.635 3.960 0.001 0.000 0.251 11 G C 0.600 175.564 174.900 0.108 0.000 1.008 11 G CA 0.355 45.508 45.100 0.088 0.000 0.724 11 G HN 0.407 nan 8.290 nan 0.000 0.514 12 A N -1.101 121.816 122.820 0.162 0.000 2.348 12 A HA 0.688 5.009 4.320 0.001 0.000 0.224 12 A C 0.733 178.367 177.584 0.084 0.000 1.227 12 A CA 0.964 53.070 52.037 0.115 0.000 0.885 12 A CB 0.690 19.768 19.000 0.130 0.000 0.933 12 A HN 1.027 nan 8.150 nan 0.000 0.506 13 V N 1.455 121.438 119.914 0.115 0.000 2.540 13 V HA 0.401 4.522 4.120 0.001 0.000 0.302 13 V C 0.480 176.635 176.094 0.102 0.000 1.035 13 V CA -0.325 62.044 62.300 0.116 0.000 0.873 13 V CB 1.496 33.426 31.823 0.179 0.000 0.992 13 V HN 0.472 nan 8.190 nan 0.000 0.428 14 T N 3.259 117.862 114.554 0.082 0.000 2.849 14 T HA 0.507 4.858 4.350 0.001 0.000 0.284 14 T C -2.392 172.365 174.700 0.094 0.000 1.004 14 T CA -1.552 60.590 62.100 0.070 0.000 1.021 14 T CB 0.825 69.718 68.868 0.043 0.000 1.013 14 T HN 0.450 nan 8.240 nan 0.000 0.527 15 P HA 0.178 nan 4.420 nan 0.000 0.268 15 P C -0.351 176.996 177.300 0.079 0.000 1.208 15 P CA -0.512 62.644 63.100 0.092 0.000 0.777 15 P CB 0.207 31.949 31.700 0.070 0.000 0.875 16 V N 2.912 122.871 119.914 0.075 0.000 2.788 16 V HA -0.046 4.075 4.120 0.001 0.000 0.307 16 V C 0.874 176.977 176.094 0.015 0.000 1.069 16 V CA 0.794 63.096 62.300 0.004 0.000 1.173 16 V CB -0.295 31.503 31.823 -0.041 0.000 0.925 16 V HN 0.504 nan 8.190 nan 0.000 0.492 17 K N 2.972 123.375 120.400 0.004 0.000 2.280 17 K HA 0.510 4.831 4.320 0.001 0.000 0.234 17 K C -0.526 176.023 176.600 -0.086 0.000 1.028 17 K CA -1.018 55.289 56.287 0.033 0.000 0.882 17 K CB 1.126 33.740 32.500 0.191 0.000 1.194 17 K HN 0.556 nan 8.250 nan 0.000 0.458 18 N N 1.646 120.269 118.700 -0.128 0.000 2.461 18 N HA 0.020 4.761 4.740 0.001 0.000 0.284 18 N C -0.051 175.218 175.510 -0.402 0.000 1.049 18 N CA -0.255 52.680 53.050 -0.191 0.000 0.889 18 N CB 1.592 40.083 38.487 0.007 0.000 1.365 18 N HN 0.662 nan 8.380 nan 0.000 0.499 19 Q N 2.418 121.799 119.800 -0.698 0.000 2.435 19 Q HA 0.176 4.517 4.340 0.001 0.000 0.207 19 Q C 0.941 176.969 176.000 0.048 0.000 0.956 19 Q CA 0.570 55.966 55.803 -0.679 0.000 0.917 19 Q CB -0.017 28.284 28.738 -0.728 0.000 0.997 19 Q HN 0.694 nan 8.270 nan 0.000 0.497 20 G N 2.202 111.019 108.800 0.028 0.000 2.575 20 G HA2 -0.334 3.627 3.960 0.001 0.000 0.267 20 G HA3 -0.334 3.627 3.960 0.001 0.000 0.267 20 G C -0.507 174.407 174.900 0.024 0.000 1.264 20 G CA 0.078 45.214 45.100 0.061 0.000 0.935 20 G HN 0.311 nan 8.290 nan 0.000 0.568 21 K N 0.194 120.606 120.400 0.020 0.000 3.006 21 K HA 0.388 4.708 4.320 0.001 0.000 0.262 21 K C -0.157 176.466 176.600 0.038 0.000 1.289 21 K CA 0.353 56.642 56.287 0.002 0.000 1.245 21 K CB -0.198 32.294 32.500 -0.013 0.000 1.614 21 K HN 0.682 nan 8.250 nan 0.000 0.322 22 c N -0.833 117.818 118.600 0.084 0.000 2.608 22 c HA 0.452 5.023 4.570 0.001 0.000 0.325 22 c C 0.948 175.133 174.090 0.159 0.000 1.147 22 c CA -0.647 55.758 56.329 0.126 0.000 1.359 22 c CB 0.705 43.315 42.510 0.167 0.000 1.912 22 c HN 0.756 nan 8.230 nan 0.000 0.466 23 G N 4.062 112.965 108.800 0.172 0.000 3.090 23 G HA2 0.299 4.259 3.960 0.001 0.000 0.259 23 G HA3 0.299 4.259 3.960 0.001 0.000 0.259 23 G C 0.795 175.870 174.900 0.292 0.000 0.797 23 G CA 0.508 45.739 45.100 0.218 0.000 2.032 23 G HN 1.354 nan 8.290 nan 0.000 0.614 24 S N -1.140 114.662 115.700 0.170 0.000 2.601 24 S HA -0.029 4.442 4.470 0.001 0.000 0.244 24 S C 2.011 176.484 174.600 -0.212 0.000 1.001 24 S CA 0.170 58.307 58.200 -0.105 0.000 0.984 24 S CB -0.779 62.447 63.200 0.042 0.000 0.842 24 S HN 0.751 nan 8.310 nan 0.000 0.474 25 C N 0.832 120.118 119.300 -0.023 0.000 2.410 25 C HA -0.010 4.451 4.460 0.001 0.000 0.281 25 C C 2.612 177.578 174.990 -0.040 0.000 1.318 25 C CA 0.314 59.290 59.018 -0.071 0.000 1.776 25 C CB -2.034 25.577 27.740 -0.214 0.000 1.942 25 C HN 0.887 nan 8.230 nan 0.000 0.508 26 W N 2.095 123.424 121.300 0.048 0.000 2.374 26 W HA 0.080 4.741 4.660 0.002 0.000 0.288 26 W C 2.074 178.605 176.519 0.020 0.000 1.218 26 W CA 1.224 58.613 57.345 0.072 0.000 1.245 26 W CB -1.292 28.163 29.460 -0.007 0.000 1.126 26 W HN 0.475 nan 8.180 nan 0.000 0.545 27 A N 0.570 122.867 122.820 -0.872 0.000 1.903 27 A HA 0.039 4.360 4.320 0.001 0.000 0.213 27 A C 1.831 179.092 177.584 -0.539 0.000 1.185 27 A CA 0.851 52.359 52.037 -0.882 0.000 0.628 27 A CB -1.281 16.897 19.000 -1.370 0.000 0.830 27 A HN 0.135 nan 8.150 nan 0.000 0.446 28 F N 1.691 121.362 119.950 -0.464 0.000 2.134 28 F HA -0.197 4.330 4.527 0.001 0.000 0.299 28 F C 2.998 178.639 175.800 -0.266 0.000 1.097 28 F CA 1.789 59.581 58.000 -0.347 0.000 1.264 28 F CB -0.364 38.434 39.000 -0.336 0.000 1.001 28 F HN 0.349 nan 8.300 nan 0.000 0.479 29 S N -0.592 115.061 115.700 -0.078 0.000 2.343 29 S HA -0.229 4.242 4.470 0.001 0.000 0.219 29 S C 2.196 176.679 174.600 -0.195 0.000 1.033 29 S CA 1.714 59.831 58.200 -0.137 0.000 1.014 29 S CB -1.554 61.558 63.200 -0.148 0.000 0.915 29 S HN 0.499 nan 8.310 nan 0.000 0.435 30 T N 0.679 115.078 114.554 -0.258 0.000 2.746 30 T HA -0.034 4.317 4.350 0.001 0.000 0.267 30 T C 1.843 176.433 174.700 -0.184 0.000 1.039 30 T CA 1.314 63.199 62.100 -0.359 0.000 1.142 30 T CB -1.186 67.313 68.868 -0.614 0.000 0.866 30 T HN 0.218 nan 8.240 nan 0.000 0.444 31 V N 1.630 121.420 119.914 -0.207 0.000 2.343 31 V HA -0.162 3.959 4.120 0.001 0.000 0.247 31 V C 3.074 179.102 176.094 -0.109 0.000 1.051 31 V CA 1.975 64.175 62.300 -0.168 0.000 1.036 31 V CB -1.046 30.607 31.823 -0.284 0.000 0.654 31 V HN 0.650 nan 8.190 nan 0.000 0.451 32 S N 0.396 116.030 115.700 -0.109 0.000 2.370 32 S HA -0.235 4.236 4.470 0.001 0.000 0.226 32 S C 2.237 176.816 174.600 -0.035 0.000 1.033 32 S CA 2.427 60.591 58.200 -0.059 0.000 1.011 32 S CB -0.450 62.724 63.200 -0.042 0.000 0.852 32 S HN 0.862 nan 8.310 nan 0.000 0.457 33 T N -0.912 113.631 114.554 -0.019 0.000 2.951 33 T HA 0.043 4.394 4.350 0.001 0.000 0.268 33 T C 1.711 176.421 174.700 0.017 0.000 1.073 33 T CA 1.186 63.291 62.100 0.008 0.000 1.134 33 T CB -0.574 68.347 68.868 0.088 0.000 0.884 33 T HN 0.211 nan 8.240 nan 0.000 0.479 34 V N 1.809 121.749 119.914 0.043 0.000 2.453 34 V HA -0.094 4.027 4.120 0.001 0.000 0.247 34 V C 2.719 178.807 176.094 -0.010 0.000 1.048 34 V CA 1.757 64.079 62.300 0.037 0.000 1.049 34 V CB -0.621 31.234 31.823 0.054 0.000 0.672 34 V HN 0.559 nan 8.190 nan 0.000 0.457 35 E N 0.240 120.425 120.200 -0.025 0.000 2.077 35 E HA -0.179 4.172 4.350 0.001 0.000 0.193 35 E C 2.407 178.983 176.600 -0.040 0.000 0.989 35 E CA 1.669 58.052 56.400 -0.028 0.000 0.800 35 E CB -0.228 29.456 29.700 -0.027 0.000 0.746 35 E HN 0.510 nan 8.360 nan 0.000 0.452 36 S N 0.871 116.533 115.700 -0.063 0.000 2.355 36 S HA -0.136 4.335 4.470 0.001 0.000 0.222 36 S C 2.026 176.525 174.600 -0.169 0.000 1.031 36 S CA 0.683 58.810 58.200 -0.122 0.000 0.993 36 S CB -0.167 62.925 63.200 -0.180 0.000 0.859 36 S HN 0.145 nan 8.310 nan 0.000 0.453 37 I N 2.799 123.282 120.570 -0.145 0.000 2.361 37 I HA -0.133 4.038 4.170 0.001 0.000 0.251 37 I C 1.839 177.904 176.117 -0.087 0.000 1.133 37 I CA 1.035 62.252 61.300 -0.139 0.000 1.413 37 I CB -0.547 37.402 38.000 -0.086 0.000 1.073 37 I HN 0.182 nan 8.210 nan 0.000 0.424 38 N N -0.179 118.487 118.700 -0.056 0.000 2.142 38 N HA -0.242 4.499 4.740 0.001 0.000 0.186 38 N C 1.950 177.442 175.510 -0.031 0.000 1.023 38 N CA 1.318 54.348 53.050 -0.033 0.000 0.852 38 N CB -0.256 38.220 38.487 -0.019 0.000 0.998 38 N HN 0.369 nan 8.380 nan 0.000 0.424 39 Q N 0.424 120.201 119.800 -0.037 0.000 2.119 39 Q HA -0.043 4.298 4.340 0.001 0.000 0.201 39 Q C 2.038 178.028 176.000 -0.018 0.000 0.972 39 Q CA 1.023 56.815 55.803 -0.018 0.000 0.847 39 Q CB -0.171 28.564 28.738 -0.006 0.000 0.903 39 Q HN 0.542 nan 8.270 nan 0.000 0.433 40 I N 0.498 121.031 120.570 -0.062 0.000 2.286 40 I HA -0.277 3.894 4.170 0.001 0.000 0.248 40 I C 2.442 178.545 176.117 -0.022 0.000 1.115 40 I CA 0.997 62.263 61.300 -0.056 0.000 1.392 40 I CB -0.159 37.727 38.000 -0.190 0.000 1.065 40 I HN 0.077 nan 8.210 nan 0.000 0.418 41 R N 0.090 120.570 120.500 -0.033 0.000 2.100 41 R HA -0.011 4.330 4.340 0.001 0.000 0.220 41 R C 2.181 178.478 176.300 -0.005 0.000 1.091 41 R CA 1.841 57.931 56.100 -0.016 0.000 0.986 41 R CB -0.636 29.651 30.300 -0.021 0.000 0.888 41 R HN 0.458 nan 8.270 nan 0.000 0.444 42 T N -4.499 110.053 114.554 -0.005 0.000 2.971 42 T HA 0.225 4.576 4.350 0.001 0.000 0.252 42 T C 1.336 176.040 174.700 0.007 0.000 1.022 42 T CA 0.733 62.834 62.100 0.001 0.000 0.980 42 T CB 0.855 69.723 68.868 -0.000 0.000 1.044 42 T HN 0.324 nan 8.240 nan 0.000 0.501 43 G N 1.933 110.739 108.800 0.010 0.000 2.176 43 G HA2 -0.218 3.743 3.960 0.001 0.000 0.253 43 G HA3 -0.218 3.743 3.960 0.001 0.000 0.253 43 G C -0.188 174.722 174.900 0.016 0.000 0.979 43 G CA -0.080 45.030 45.100 0.018 0.000 0.641 43 G HN 0.629 nan 8.290 nan 0.000 0.530 44 N N 0.221 118.928 118.700 0.011 0.000 2.419 44 N HA 0.526 5.267 4.740 0.001 0.000 0.277 44 N C -0.759 174.758 175.510 0.011 0.000 1.006 44 N CA -0.418 52.639 53.050 0.011 0.000 0.923 44 N CB 2.101 40.593 38.487 0.009 0.000 1.140 44 N HN 0.242 nan 8.380 nan 0.000 0.488 45 L N 3.950 125.183 121.223 0.016 0.000 2.257 45 L HA 0.559 4.900 4.340 0.001 0.000 0.290 45 L C -0.855 176.024 176.870 0.014 0.000 1.044 45 L CA -0.204 54.646 54.840 0.016 0.000 0.810 45 L CB 0.203 42.278 42.059 0.026 0.000 1.193 45 L HN 0.441 nan 8.230 nan 0.000 0.425 46 I N 3.359 123.934 120.570 0.008 0.000 2.533 46 I HA 0.295 4.466 4.170 0.001 0.000 0.290 46 I C -0.218 175.900 176.117 0.001 0.000 1.056 46 I CA -0.652 60.653 61.300 0.007 0.000 1.057 46 I CB 2.174 40.178 38.000 0.005 0.000 1.240 46 I HN 0.505 nan 8.210 nan 0.000 0.423 47 S N 6.452 122.153 115.700 0.003 0.000 2.474 47 S HA 0.595 5.066 4.470 0.001 0.000 0.276 47 S C -0.402 174.185 174.600 -0.022 0.000 1.227 47 S CA -0.426 57.769 58.200 -0.009 0.000 1.050 47 S CB 0.119 63.321 63.200 0.004 0.000 0.939 47 S HN 0.381 nan 8.310 nan 0.000 0.490 48 L N 3.206 124.397 121.223 -0.053 0.000 2.365 48 L HA 0.528 4.869 4.340 0.001 0.000 0.267 48 L C 0.623 177.420 176.870 -0.122 0.000 1.033 48 L CA -0.871 53.929 54.840 -0.067 0.000 0.802 48 L CB 1.424 43.444 42.059 -0.065 0.000 1.267 48 L HN 0.526 nan 8.230 nan 0.000 0.457 49 S N -0.207 115.423 115.700 -0.117 0.000 2.422 49 S HA 0.108 4.579 4.470 0.001 0.000 0.283 49 S C 0.605 175.014 174.600 -0.319 0.000 1.163 49 S CA -0.473 57.617 58.200 -0.183 0.000 1.054 49 S CB 0.429 63.546 63.200 -0.139 0.000 0.967 49 S HN 0.598 nan 8.310 nan 0.000 0.499 50 E N 3.205 123.132 120.200 -0.456 0.000 2.158 50 E HA -0.056 4.295 4.350 0.001 0.000 0.191 50 E C 1.859 178.206 176.600 -0.422 0.000 0.982 50 E CA 0.577 56.590 56.400 -0.644 0.000 0.823 50 E CB -0.086 28.820 29.700 -1.324 0.000 0.766 50 E HN 0.685 nan 8.360 nan 0.000 0.468 51 Q N 0.838 120.485 119.800 -0.255 0.000 2.170 51 Q HA -0.199 4.142 4.340 0.001 0.000 0.203 51 Q C 2.051 177.716 176.000 -0.558 0.000 0.976 51 Q CA 1.655 57.329 55.803 -0.216 0.000 0.858 51 Q CB -0.092 28.605 28.738 -0.068 0.000 0.907 51 Q HN 0.383 nan 8.270 nan 0.000 0.433 52 Q N -0.661 118.624 119.800 -0.858 0.000 2.124 52 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 52 Q C 1.802 177.573 176.000 -0.382 0.000 0.977 52 Q CA 1.431 56.726 55.803 -0.847 0.000 0.850 52 Q CB -0.076 28.349 28.738 -0.522 0.000 0.901 52 Q HN 0.487 nan 8.270 nan 0.000 0.429 53 L N -0.320 120.714 121.223 -0.316 0.000 2.072 53 L HA -0.130 4.211 4.340 0.001 0.000 0.205 53 L C 2.438 179.241 176.870 -0.111 0.000 1.079 53 L CA 0.657 55.340 54.840 -0.262 0.000 0.752 53 L CB -0.526 41.413 42.059 -0.200 0.000 0.906 53 L HN 0.140 nan 8.230 nan 0.000 0.436 54 V N 0.215 120.048 119.914 -0.136 0.000 2.332 54 V HA -0.294 3.827 4.120 0.001 0.000 0.248 54 V C 2.058 178.173 176.094 0.036 0.000 1.055 54 V CA 1.998 64.325 62.300 0.044 0.000 1.038 54 V CB -0.490 31.339 31.823 0.009 0.000 0.651 54 V HN 0.448 nan 8.190 nan 0.000 0.450 55 D N -1.074 119.297 120.400 -0.048 0.000 2.183 55 D HA -0.047 4.594 4.640 0.001 0.000 0.205 55 D C 1.947 178.222 176.300 -0.042 0.000 0.962 55 D CA 1.438 55.435 54.000 -0.004 0.000 0.849 55 D CB -0.157 40.693 40.800 0.083 0.000 0.978 55 D HN 0.491 nan 8.370 nan 0.000 0.488 56 c N 0.338 118.853 118.600 -0.141 0.000 2.791 56 c HA 0.164 4.735 4.570 0.001 0.000 0.288 56 c C 1.230 175.046 174.090 -0.456 0.000 1.271 56 c CA -0.807 55.398 56.329 -0.206 0.000 1.726 56 c CB -0.848 41.609 42.510 -0.088 0.000 2.145 56 c HN 0.161 nan 8.230 nan 0.000 0.572 57 N N 2.083 120.417 118.700 -0.611 0.000 2.971 57 N HA 0.033 4.774 4.740 0.001 0.000 0.294 57 N C 1.196 176.522 175.510 -0.306 0.000 1.210 57 N CA 0.243 52.944 53.050 -0.582 0.000 1.157 57 N CB 0.037 38.309 38.487 -0.358 0.000 1.450 57 N HN 0.258 nan 8.380 nan 0.000 0.527 58 K N 1.293 121.547 120.400 -0.244 0.000 2.211 58 K HA -0.130 4.191 4.320 0.001 0.000 0.204 58 K C 1.292 177.692 176.600 -0.333 0.000 1.047 58 K CA 0.859 57.011 56.287 -0.225 0.000 0.935 58 K CB 0.142 32.556 32.500 -0.143 0.000 0.728 58 K HN 0.480 nan 8.250 nan 0.000 0.452 59 K N 0.548 120.726 120.400 -0.370 0.000 2.283 59 K HA -0.033 4.288 4.320 0.001 0.000 0.202 59 K C 0.689 176.892 176.600 -0.662 0.000 1.048 59 K CA 0.465 56.423 56.287 -0.548 0.000 0.948 59 K CB 0.111 32.177 32.500 -0.723 0.000 0.742 59 K HN 0.147 nan 8.250 nan 0.000 0.458 60 N N -0.012 118.314 118.700 -0.622 0.000 2.538 60 N HA 0.096 4.837 4.740 0.001 0.000 0.292 60 N C -0.381 174.610 175.510 -0.864 0.000 1.262 60 N CA -0.127 52.441 53.050 -0.804 0.000 0.976 60 N CB 0.729 38.526 38.487 -1.149 0.000 1.161 60 N HN 0.032 nan 8.380 nan 0.000 0.598 61 H N -0.557 118.289 119.070 -0.372 0.000 2.474 61 H HA 0.376 4.933 4.556 0.001 0.000 0.250 61 H C 1.260 176.607 175.328 0.032 0.000 1.307 61 H CA -0.041 55.923 56.048 -0.140 0.000 1.058 61 H CB -0.075 29.614 29.762 -0.120 0.000 1.693 61 H HN 0.832 nan 8.280 nan 0.000 0.552 62 G N 0.236 109.167 108.800 0.220 0.000 2.698 62 G HA2 -0.437 3.524 3.960 0.001 0.000 0.337 62 G HA3 -0.437 3.524 3.960 0.001 0.000 0.337 62 G C 1.382 176.541 174.900 0.432 0.000 1.286 62 G CA 0.725 46.031 45.100 0.342 0.000 1.000 62 G HN 0.558 nan 8.290 nan 0.000 0.547 63 c N 1.570 120.329 118.600 0.265 0.000 2.573 63 c HA 0.295 4.866 4.570 0.001 0.000 0.273 63 c C 2.167 176.386 174.090 0.214 0.000 1.346 63 c CA 0.893 57.366 56.329 0.240 0.000 1.702 63 c CB -1.085 41.511 42.510 0.145 0.000 1.751 63 c HN 0.543 nan 8.230 nan 0.000 0.583 64 K N 0.797 121.320 120.400 0.206 0.000 2.358 64 K HA 0.378 4.699 4.320 0.001 0.000 0.197 64 K C 0.881 177.545 176.600 0.106 0.000 1.025 64 K CA 0.482 56.842 56.287 0.121 0.000 1.104 64 K CB 0.512 33.048 32.500 0.060 0.000 0.855 64 K HN 0.485 nan 8.250 nan 0.000 0.531 65 G N 0.061 108.985 108.800 0.207 0.000 2.381 65 G HA2 0.246 4.207 3.960 0.001 0.000 0.672 65 G HA3 0.246 4.207 3.960 0.001 0.000 0.672 65 G C -0.693 173.980 174.900 -0.378 0.000 1.324 65 G CA -0.780 44.368 45.100 0.080 0.000 0.975 65 G HN 0.334 nan 8.290 nan 0.000 0.593 66 G N -1.501 106.908 108.800 -0.652 0.000 2.451 66 G HA2 0.928 4.889 3.960 0.001 0.000 0.292 66 G HA3 0.928 4.889 3.960 0.001 0.000 0.292 66 G C -0.634 173.934 174.900 -0.554 0.000 1.427 66 G CA 0.816 45.310 45.100 -1.011 0.000 0.792 66 G HN 2.322 nan 8.290 nan 0.000 0.498 67 A N -0.772 121.777 122.820 -0.451 0.000 2.355 67 A HA 0.804 5.124 4.320 0.001 0.000 0.324 67 A C 0.649 178.051 177.584 -0.303 0.000 1.117 67 A CA -0.749 51.022 52.037 -0.443 0.000 0.785 67 A CB 0.733 19.424 19.000 -0.516 0.000 1.254 67 A HN 0.730 nan 8.150 nan 0.000 0.453 68 F N 1.341 121.123 119.950 -0.280 0.000 2.065 68 F HA -0.248 4.280 4.527 0.001 0.000 0.298 68 F C 2.628 178.095 175.800 -0.556 0.000 1.112 68 F CA 1.771 59.535 58.000 -0.392 0.000 1.212 68 F CB -0.411 38.381 39.000 -0.347 0.000 0.975 68 F HN 0.505 nan 8.300 nan 0.000 0.476 69 V N -1.598 118.027 119.914 -0.483 0.000 2.324 69 V HA -0.335 3.786 4.120 0.001 0.000 0.250 69 V C 1.931 177.827 176.094 -0.330 0.000 1.060 69 V CA 1.664 63.583 62.300 -0.636 0.000 1.042 69 V CB -1.501 29.968 31.823 -0.591 0.000 0.650 69 V HN 0.278 nan 8.190 nan 0.000 0.450 70 Y N 1.506 121.680 120.300 -0.210 0.000 2.352 70 Y HA 0.258 4.809 4.550 0.001 0.000 0.292 70 Y C 2.789 178.647 175.900 -0.069 0.000 1.136 70 Y CA 0.579 58.597 58.100 -0.137 0.000 1.227 70 Y CB -1.311 37.033 38.460 -0.192 0.000 0.991 70 Y HN 0.353 nan 8.280 nan 0.000 0.545 71 A N -0.801 122.053 122.820 0.056 0.000 1.872 71 A HA -0.165 4.155 4.320 0.001 0.000 0.214 71 A C 1.999 179.626 177.584 0.072 0.000 1.187 71 A CA 1.216 53.317 52.037 0.107 0.000 0.614 71 A CB -1.233 17.826 19.000 0.098 0.000 0.826 71 A HN 0.492 nan 8.150 nan 0.000 0.442 72 Y N -0.822 119.444 120.300 -0.057 0.000 2.181 72 Y HA -0.258 4.293 4.550 0.001 0.000 0.288 72 Y C 2.851 178.750 175.900 -0.002 0.000 1.146 72 Y CA 1.397 59.435 58.100 -0.103 0.000 1.164 72 Y CB -0.104 38.120 38.460 -0.394 0.000 0.982 72 Y HN 0.363 nan 8.280 nan 0.000 0.515 73 Q N -0.109 119.787 119.800 0.161 0.000 2.124 73 Q HA -0.247 4.094 4.340 0.001 0.000 0.202 73 Q C 1.976 178.070 176.000 0.157 0.000 0.977 73 Q CA 1.824 57.749 55.803 0.202 0.000 0.850 73 Q CB -0.754 28.116 28.738 0.219 0.000 0.901 73 Q HN 0.638 nan 8.270 nan 0.000 0.429 74 Y N -0.012 120.335 120.300 0.077 0.000 2.145 74 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 74 Y C 1.714 177.647 175.900 0.056 0.000 1.145 74 Y CA 1.838 59.968 58.100 0.051 0.000 1.148 74 Y CB -0.280 38.203 38.460 0.040 0.000 0.981 74 Y HN 0.154 nan 8.280 nan 0.000 0.507 75 I N -0.114 120.406 120.570 -0.084 0.000 2.226 75 I HA -0.328 3.843 4.170 0.001 0.000 0.245 75 I C 2.301 178.335 176.117 -0.139 0.000 1.100 75 I CA 1.602 62.809 61.300 -0.155 0.000 1.374 75 I CB -0.407 37.630 38.000 0.062 0.000 1.057 75 I HN 0.268 nan 8.210 nan 0.000 0.413 76 I N 0.524 121.076 120.570 -0.030 0.000 2.163 76 I HA -0.274 3.897 4.170 0.001 0.000 0.240 76 I C 2.127 178.208 176.117 -0.060 0.000 1.081 76 I CA 1.360 62.654 61.300 -0.010 0.000 1.353 76 I CB -0.502 37.538 38.000 0.067 0.000 1.054 76 I HN 0.195 nan 8.210 nan 0.000 0.407 77 D N 0.656 121.012 120.400 -0.073 0.000 2.123 77 D HA -0.224 4.417 4.640 0.001 0.000 0.196 77 D C 1.854 178.070 176.300 -0.140 0.000 0.992 77 D CA 1.189 55.142 54.000 -0.078 0.000 0.833 77 D CB -0.631 40.142 40.800 -0.044 0.000 0.954 77 D HN 0.343 nan 8.370 nan 0.000 0.455 78 N N 0.053 118.576 118.700 -0.295 0.000 2.459 78 N HA -0.117 4.624 4.740 0.001 0.000 0.181 78 N C 1.078 176.487 175.510 -0.167 0.000 1.046 78 N CA 1.198 54.066 53.050 -0.303 0.000 0.904 78 N CB 0.351 38.451 38.487 -0.645 0.000 0.964 78 N HN 0.222 nan 8.380 nan 0.000 0.444 79 G N -0.497 108.222 108.800 -0.135 0.000 2.143 79 G HA2 -0.111 3.849 3.960 0.001 0.000 0.249 79 G HA3 -0.111 3.849 3.960 0.001 0.000 0.249 79 G C 0.292 175.154 174.900 -0.062 0.000 0.981 79 G CA 0.349 45.405 45.100 -0.074 0.000 0.665 79 G HN 0.843 nan 8.290 nan 0.000 0.528 80 G N -1.387 107.361 108.800 -0.087 0.000 2.359 80 G HA2 0.490 4.451 3.960 0.001 0.000 0.314 80 G HA3 0.490 4.451 3.960 0.001 0.000 0.314 80 G C -1.152 173.723 174.900 -0.042 0.000 1.364 80 G CA -0.118 44.953 45.100 -0.048 0.000 0.978 80 G HN 1.409 nan 8.290 nan 0.000 0.615 81 I N -0.153 120.415 120.570 -0.004 0.000 2.828 81 I HA 0.577 4.747 4.170 0.001 0.000 0.302 81 I C -0.975 175.162 176.117 0.033 0.000 1.101 81 I CA -0.973 60.342 61.300 0.023 0.000 1.031 81 I CB 2.094 40.105 38.000 0.018 0.000 1.231 81 I HN 0.636 nan 8.210 nan 0.000 0.427 82 D N 2.740 123.175 120.400 0.059 0.000 2.432 82 D HA 0.309 4.950 4.640 0.001 0.000 0.258 82 D C -0.471 175.859 176.300 0.049 0.000 1.146 82 D CA 0.075 54.121 54.000 0.077 0.000 1.015 82 D CB 1.652 42.549 40.800 0.161 0.000 1.107 82 D HN 0.621 nan 8.370 nan 0.000 0.529 83 T N -1.567 113.022 114.554 0.058 0.000 2.874 83 T HA 0.190 4.541 4.350 0.001 0.000 0.281 83 T C 1.085 175.817 174.700 0.052 0.000 0.994 83 T CA -0.477 61.646 62.100 0.038 0.000 1.015 83 T CB 1.395 70.284 68.868 0.036 0.000 1.028 83 T HN 0.315 nan 8.240 nan 0.000 0.523 84 E N 1.146 121.361 120.200 0.025 0.000 2.110 84 E HA -0.073 4.278 4.350 0.001 0.000 0.193 84 E C 2.228 178.872 176.600 0.073 0.000 0.988 84 E CA 1.716 58.136 56.400 0.034 0.000 0.804 84 E CB -0.851 28.856 29.700 0.012 0.000 0.745 84 E HN 0.810 nan 8.360 nan 0.000 0.458 85 A N 0.358 123.215 122.820 0.061 0.000 1.930 85 A HA -0.179 4.142 4.320 0.001 0.000 0.217 85 A C 1.947 179.572 177.584 0.068 0.000 1.175 85 A CA 1.738 53.811 52.037 0.060 0.000 0.627 85 A CB -0.665 18.362 19.000 0.044 0.000 0.815 85 A HN 0.397 nan 8.150 nan 0.000 0.443 86 N N -2.896 115.850 118.700 0.078 0.000 2.300 86 N HA -0.010 4.731 4.740 0.001 0.000 0.179 86 N C -0.091 175.486 175.510 0.111 0.000 1.016 86 N CA 0.658 53.752 53.050 0.074 0.000 0.876 86 N CB 0.049 38.579 38.487 0.072 0.000 0.979 86 N HN 0.589 nan 8.380 nan 0.000 0.432 87 Y N 1.585 121.896 120.300 0.018 0.000 2.592 87 Y HA 0.285 4.836 4.550 0.001 0.000 0.354 87 Y C -2.592 173.326 175.900 0.031 0.000 1.063 87 Y CA -2.671 55.441 58.100 0.021 0.000 1.205 87 Y CB 1.099 39.570 38.460 0.019 0.000 1.106 87 Y HN -0.036 nan 8.280 nan 0.000 0.649 88 P HA -0.092 nan 4.420 nan 0.000 0.269 88 P C -0.997 176.443 177.300 0.234 0.000 1.215 88 P CA 0.377 63.597 63.100 0.200 0.000 0.780 88 P CB 0.853 32.634 31.700 0.136 0.000 0.898 89 Y N 2.185 122.526 120.300 0.068 0.000 2.359 89 Y HA 0.096 4.647 4.550 0.001 0.000 0.334 89 Y C 1.380 177.328 175.900 0.081 0.000 1.058 89 Y CA 0.148 58.285 58.100 0.062 0.000 1.244 89 Y CB 0.785 39.300 38.460 0.091 0.000 1.187 89 Y HN 0.231 nan 8.280 nan 0.000 0.510 90 K N 4.490 124.620 120.400 -0.449 0.000 2.380 90 K HA 0.271 4.592 4.320 0.001 0.000 0.198 90 K C 0.771 177.049 176.600 -0.536 0.000 1.070 90 K CA 0.589 56.667 56.287 -0.349 0.000 1.040 90 K CB 0.707 33.112 32.500 -0.158 0.000 0.903 90 K HN 0.827 nan 8.250 nan 0.000 0.549 91 A N 1.223 123.362 122.820 -1.134 0.000 2.887 91 A HA -0.161 4.160 4.320 0.001 0.000 0.257 91 A C 0.306 177.742 177.584 -0.247 0.000 1.372 91 A CA 0.946 52.572 52.037 -0.685 0.000 0.879 91 A CB -2.363 16.462 19.000 -0.291 0.000 1.082 91 A HN 0.320 nan 8.150 nan 0.000 0.703 92 V N -3.406 116.379 119.914 -0.215 0.000 2.969 92 V HA 0.738 4.859 4.120 0.001 0.000 0.304 92 V C -0.511 175.556 176.094 -0.045 0.000 1.192 92 V CA -0.128 62.125 62.300 -0.079 0.000 0.962 92 V CB 1.699 33.486 31.823 -0.061 0.000 1.045 92 V HN 1.027 nan 8.190 nan 0.000 0.428 93 Q N 1.728 121.532 119.800 0.006 0.000 2.314 93 Q HA 0.675 5.016 4.340 0.001 0.000 0.258 93 Q C 0.103 176.117 176.000 0.024 0.000 0.954 93 Q CA 0.509 56.329 55.803 0.028 0.000 0.890 93 Q CB 1.354 30.124 28.738 0.053 0.000 1.210 93 Q HN 1.312 nan 8.270 nan 0.000 0.410 94 G N 3.320 112.143 108.800 0.038 0.000 3.022 94 G HA2 0.551 4.512 3.960 0.001 0.000 0.284 94 G HA3 0.551 4.512 3.960 0.001 0.000 0.284 94 G C -2.852 172.080 174.900 0.053 0.000 1.375 94 G CA -1.377 43.747 45.100 0.040 0.000 0.902 94 G HN 0.530 nan 8.290 nan 0.000 0.538 95 P HA 0.211 nan 4.420 nan 0.000 0.268 95 P C 0.129 177.479 177.300 0.083 0.000 1.204 95 P CA -0.282 62.845 63.100 0.045 0.000 0.768 95 P CB 0.727 32.442 31.700 0.025 0.000 0.842 96 c N 6.097 124.747 118.600 0.084 0.000 2.657 96 c HA 0.145 4.716 4.570 0.001 0.000 0.404 96 c C 0.718 174.882 174.090 0.124 0.000 1.369 96 c CA -0.228 56.183 56.329 0.137 0.000 1.665 96 c CB -1.533 41.035 42.510 0.096 0.000 2.453 96 c HN 0.504 nan 8.230 nan 0.000 0.599 97 R N 4.282 124.876 120.500 0.157 0.000 2.532 97 R HA 0.600 4.941 4.340 0.001 0.000 0.272 97 R C 0.312 176.643 176.300 0.052 0.000 1.032 97 R CA -0.327 55.763 56.100 -0.016 0.000 1.089 97 R CB 0.972 31.067 30.300 -0.341 0.000 1.098 97 R HN 0.866 nan 8.270 nan 0.000 0.526 98 A N 1.078 123.897 122.820 -0.002 0.000 2.477 98 A HA 0.510 4.831 4.320 0.001 0.000 0.246 98 A C -0.384 177.220 177.584 0.034 0.000 1.078 98 A CA 0.023 52.079 52.037 0.032 0.000 0.770 98 A CB 0.377 19.381 19.000 0.006 0.000 1.011 98 A HN 0.738 nan 8.150 nan 0.000 0.494 99 A N 2.644 125.523 122.820 0.098 0.000 2.498 99 A HA 0.679 5.000 4.320 0.001 0.000 0.298 99 A C -0.299 177.337 177.584 0.087 0.000 1.075 99 A CA -0.839 51.275 52.037 0.128 0.000 0.714 99 A CB 1.022 20.197 19.000 0.293 0.000 1.299 99 A HN 0.786 nan 8.150 nan 0.000 0.407 100 K N 0.931 121.375 120.400 0.073 0.000 2.185 100 K HA 0.289 4.610 4.320 0.001 0.000 0.271 100 K C -0.663 175.965 176.600 0.047 0.000 1.013 100 K CA -0.186 56.130 56.287 0.047 0.000 0.943 100 K CB 0.945 33.467 32.500 0.036 0.000 0.998 100 K HN 0.527 nan 8.250 nan 0.000 0.468 101 K N 2.455 122.871 120.400 0.027 0.000 2.231 101 K HA 0.097 4.418 4.320 0.001 0.000 0.255 101 K C 0.585 177.193 176.600 0.013 0.000 1.108 101 K CA -0.266 56.030 56.287 0.015 0.000 0.997 101 K CB 0.598 33.098 32.500 0.000 0.000 1.549 101 K HN 0.299 nan 8.250 nan 0.000 0.419 102 V N 1.273 121.198 119.914 0.018 0.000 2.379 102 V HA -0.054 4.067 4.120 0.001 0.000 0.243 102 V C 0.840 176.939 176.094 0.008 0.000 1.035 102 V CA 0.795 63.104 62.300 0.014 0.000 1.035 102 V CB 0.277 32.112 31.823 0.019 0.000 0.673 102 V HN 0.327 nan 8.190 nan 0.000 0.457 103 V N 0.992 120.909 119.914 0.006 0.000 2.604 103 V HA 0.520 4.641 4.120 0.001 0.000 0.305 103 V C -0.337 175.757 176.094 -0.000 0.000 1.043 103 V CA -0.741 61.560 62.300 0.002 0.000 0.888 103 V CB 1.902 33.725 31.823 0.001 0.000 0.995 103 V HN 0.387 nan 8.190 nan 0.000 0.429 104 R N 4.289 124.788 120.500 -0.001 0.000 2.854 104 R HA 0.813 5.154 4.340 0.001 0.000 0.271 104 R C -1.017 175.285 176.300 0.003 0.000 0.994 104 R CA -0.794 55.304 56.100 -0.003 0.000 0.945 104 R CB 2.575 32.871 30.300 -0.008 0.000 1.194 104 R HN 0.787 nan 8.270 nan 0.000 0.476 105 I N -2.596 117.980 120.570 0.010 0.000 3.002 105 I HA 0.476 4.647 4.170 0.001 0.000 0.310 105 I C -0.432 175.690 176.117 0.008 0.000 1.087 105 I CA -0.876 60.431 61.300 0.012 0.000 1.017 105 I CB 2.558 40.577 38.000 0.031 0.000 1.226 105 I HN 0.447 nan 8.210 nan 0.000 0.443 106 D N 1.569 121.969 120.400 -0.000 0.000 2.423 106 D HA 0.330 4.971 4.640 0.001 0.000 0.212 106 D C 0.628 176.919 176.300 -0.014 0.000 1.060 106 D CA 0.586 54.581 54.000 -0.007 0.000 0.872 106 D CB 1.688 42.479 40.800 -0.014 0.000 1.012 106 D HN 0.874 nan 8.370 nan 0.000 0.503 107 G N 0.046 108.835 108.800 -0.019 0.000 2.428 107 G HA2 0.432 4.393 3.960 0.001 0.000 0.305 107 G HA3 0.432 4.393 3.960 0.001 0.000 0.305 107 G C -2.119 172.747 174.900 -0.057 0.000 1.260 107 G CA -0.717 44.350 45.100 -0.055 0.000 0.853 107 G HN 0.096 nan 8.290 nan 0.000 0.480 108 Y N -1.468 118.701 120.300 -0.218 0.000 2.592 108 Y HA 0.854 5.405 4.550 0.002 0.000 0.334 108 Y C -1.089 174.628 175.900 -0.306 0.000 1.136 108 Y CA -1.414 56.456 58.100 -0.385 0.000 1.042 108 Y CB 1.475 39.580 38.460 -0.593 0.000 1.325 108 Y HN 0.570 nan 8.280 nan 0.000 0.457 109 K N 1.334 121.508 120.400 -0.376 0.000 2.469 109 K HA 0.674 4.995 4.320 0.001 0.000 0.254 109 K C -0.677 175.755 176.600 -0.280 0.000 0.939 109 K CA -1.019 55.016 56.287 -0.419 0.000 0.812 109 K CB 2.719 34.856 32.500 -0.605 0.000 1.301 109 K HN 1.065 nan 8.250 nan 0.000 0.433 110 G N 0.678 109.414 108.800 -0.107 0.000 2.412 110 G HA2 0.486 4.447 3.960 0.001 0.000 0.318 110 G HA3 0.486 4.447 3.960 0.001 0.000 0.318 110 G C -0.711 174.071 174.900 -0.197 0.000 1.146 110 G CA -0.429 44.499 45.100 -0.287 0.000 0.882 110 G HN 0.245 nan 8.290 nan 0.000 0.501 111 V N 2.336 122.157 119.914 -0.155 0.000 2.532 111 V HA 0.311 4.432 4.120 0.001 0.000 0.295 111 V C -1.872 174.231 176.094 0.015 0.000 1.041 111 V CA -1.441 60.866 62.300 0.012 0.000 0.926 111 V CB 1.903 33.773 31.823 0.079 0.000 0.992 111 V HN 0.579 nan 8.190 nan 0.000 0.457 112 P HA 0.044 nan 4.420 nan 0.000 0.264 112 P C -0.354 177.011 177.300 0.108 0.000 1.183 112 P CA 0.320 63.416 63.100 -0.005 0.000 0.763 112 P CB 0.059 31.763 31.700 0.006 0.000 0.807 113 H N 1.268 120.319 119.070 -0.031 0.000 2.732 113 H HA 0.068 4.625 4.556 0.002 0.000 0.351 113 H C 0.463 175.792 175.328 0.003 0.000 1.090 113 H CA -0.736 55.299 56.048 -0.022 0.000 1.431 113 H CB 0.125 29.875 29.762 -0.020 0.000 1.447 113 H HN 0.525 nan 8.280 nan 0.000 0.582 114 c N 3.166 121.839 118.600 0.123 0.000 4.056 114 c HA -0.182 4.388 4.570 0.001 0.000 0.302 114 c C 0.530 174.673 174.090 0.088 0.000 1.356 114 c CA 0.415 56.796 56.329 0.087 0.000 2.074 114 c CB -2.404 40.153 42.510 0.078 0.000 1.328 114 c HN 0.808 nan 8.230 nan 0.000 0.684 115 N N -0.025 118.731 118.700 0.094 0.000 2.675 115 N HA 0.160 4.901 4.740 0.001 0.000 0.254 115 N C 0.790 176.372 175.510 0.119 0.000 1.224 115 N CA -0.408 52.695 53.050 0.089 0.000 0.777 115 N CB 0.749 39.279 38.487 0.072 0.000 1.256 115 N HN 0.596 nan 8.380 nan 0.000 0.531 116 E N 0.456 120.750 120.200 0.158 0.000 2.265 116 E HA -0.080 4.271 4.350 0.001 0.000 0.196 116 E C 0.818 177.547 176.600 0.216 0.000 0.996 116 E CA 0.581 57.146 56.400 0.276 0.000 0.832 116 E CB 0.345 30.247 29.700 0.338 0.000 0.756 116 E HN 0.550 nan 8.360 nan 0.000 0.491 117 N N 0.456 119.219 118.700 0.104 0.000 2.270 117 N HA -0.070 4.671 4.740 0.001 0.000 0.181 117 N C 1.793 177.346 175.510 0.071 0.000 1.016 117 N CA 0.829 53.910 53.050 0.051 0.000 0.870 117 N CB 0.098 38.598 38.487 0.021 0.000 0.979 117 N HN 0.080 nan 8.380 nan 0.000 0.431 118 A N 1.075 123.946 122.820 0.085 0.000 1.968 118 A HA -0.051 4.270 4.320 0.001 0.000 0.217 118 A C 2.115 179.764 177.584 0.108 0.000 1.169 118 A CA 0.623 52.709 52.037 0.083 0.000 0.638 118 A CB -0.385 18.659 19.000 0.073 0.000 0.812 118 A HN 0.181 nan 8.150 nan 0.000 0.446 119 L N 0.170 121.475 121.223 0.137 0.000 2.056 119 L HA -0.064 4.276 4.340 0.001 0.000 0.207 119 L C 2.219 179.226 176.870 0.228 0.000 1.078 119 L CA 2.485 57.401 54.840 0.127 0.000 0.749 119 L CB -0.600 41.488 42.059 0.048 0.000 0.901 119 L HN 0.456 nan 8.230 nan 0.000 0.433 120 K N -0.267 120.330 120.400 0.328 0.000 2.057 120 K HA -0.271 4.050 4.320 0.001 0.000 0.207 120 K C 2.311 179.010 176.600 0.164 0.000 1.049 120 K CA 1.829 58.227 56.287 0.184 0.000 0.931 120 K CB -0.174 32.210 32.500 -0.193 0.000 0.714 120 K HN 0.336 nan 8.250 nan 0.000 0.440 121 K N 0.013 120.481 120.400 0.115 0.000 2.057 121 K HA -0.129 4.192 4.320 0.001 0.000 0.207 121 K C 1.932 178.585 176.600 0.090 0.000 1.049 121 K CA 1.240 57.588 56.287 0.101 0.000 0.931 121 K CB -0.164 32.376 32.500 0.066 0.000 0.714 121 K HN 0.238 nan 8.250 nan 0.000 0.440 122 A N 0.607 123.465 122.820 0.063 0.000 1.873 122 A HA -0.078 4.243 4.320 0.001 0.000 0.215 122 A C 2.201 179.782 177.584 -0.005 0.000 1.186 122 A CA 1.463 53.452 52.037 -0.080 0.000 0.616 122 A CB -0.593 18.381 19.000 -0.044 0.000 0.823 122 A HN 0.164 nan 8.150 nan 0.000 0.442 123 V N 0.060 120.083 119.914 0.181 0.000 2.490 123 V HA -0.239 3.882 4.120 0.001 0.000 0.250 123 V C 2.936 179.321 176.094 0.485 0.000 1.061 123 V CA 1.716 64.220 62.300 0.340 0.000 1.064 123 V CB -1.145 30.988 31.823 0.517 0.000 0.670 123 V HN 0.602 nan 8.190 nan 0.000 0.461 124 A N -0.995 122.082 122.820 0.428 0.000 2.067 124 A HA -0.151 4.170 4.320 0.001 0.000 0.219 124 A C 2.449 180.257 177.584 0.373 0.000 1.158 124 A CA 2.043 54.293 52.037 0.355 0.000 0.661 124 A CB -0.331 18.841 19.000 0.287 0.000 0.801 124 A HN 0.497 nan 8.150 nan 0.000 0.452 125 S N -1.294 114.560 115.700 0.257 0.000 2.441 125 S HA 0.083 4.554 4.470 0.001 0.000 0.224 125 S C 0.588 175.205 174.600 0.029 0.000 1.043 125 S CA 0.746 59.037 58.200 0.152 0.000 0.948 125 S CB 0.100 63.260 63.200 -0.067 0.000 0.810 125 S HN 0.844 nan 8.310 nan 0.000 0.504 126 Q N -0.281 119.448 119.800 -0.119 0.000 2.666 126 Q HA 0.321 4.662 4.340 0.001 0.000 0.276 126 Q C -3.664 172.130 176.000 -0.343 0.000 0.952 126 Q CA -1.918 53.552 55.803 -0.554 0.000 0.850 126 Q CB 0.358 28.825 28.738 -0.452 0.000 1.512 126 Q HN -0.119 nan 8.270 nan 0.000 0.395 127 P HA 0.170 nan 4.420 nan 0.000 0.265 127 P C -0.834 176.439 177.300 -0.044 0.000 1.187 127 P CA 0.564 63.589 63.100 -0.125 0.000 0.766 127 P CB 0.608 32.231 31.700 -0.128 0.000 0.820 128 S N 0.742 116.452 115.700 0.017 0.000 2.542 128 S HA 0.524 4.995 4.470 0.001 0.000 0.293 128 S C -0.254 174.332 174.600 -0.024 0.000 1.089 128 S CA -0.820 57.411 58.200 0.051 0.000 0.961 128 S CB 1.366 64.620 63.200 0.089 0.000 1.062 128 S HN 0.350 nan 8.310 nan 0.000 0.483 129 V N 0.608 120.483 119.914 -0.066 0.000 2.686 129 V HA 0.934 5.055 4.120 0.001 0.000 0.295 129 V C -0.092 175.843 176.094 -0.265 0.000 1.057 129 V CA -0.564 61.558 62.300 -0.296 0.000 1.012 129 V CB 0.676 32.081 31.823 -0.696 0.000 1.006 129 V HN 0.838 nan 8.190 nan 0.000 0.477 130 V N 0.156 119.939 119.914 -0.219 0.000 3.147 130 V HA 1.017 5.138 4.120 0.001 0.000 0.306 130 V C -0.139 176.073 176.094 0.196 0.000 1.209 130 V CA -0.466 61.834 62.300 0.001 0.000 1.023 130 V CB 1.183 32.957 31.823 -0.082 0.000 1.059 130 V HN 1.728 nan 8.190 nan 0.000 0.435 131 A N 3.219 126.196 122.820 0.262 0.000 2.337 131 A HA 1.013 5.334 4.320 0.001 0.000 0.329 131 A C -0.421 177.184 177.584 0.036 0.000 1.146 131 A CA -0.585 51.560 52.037 0.180 0.000 0.800 131 A CB 1.161 20.213 19.000 0.088 0.000 1.220 131 A HN 1.902 nan 8.150 nan 0.000 0.472 132 I N -1.766 118.799 120.570 -0.008 0.000 3.264 132 I HA 0.608 4.778 4.170 0.001 0.000 0.315 132 I C -1.277 174.780 176.117 -0.100 0.000 1.154 132 I CA -0.960 60.301 61.300 -0.064 0.000 0.962 132 I CB 2.228 40.156 38.000 -0.120 0.000 1.265 132 I HN 0.439 nan 8.210 nan 0.000 0.463 133 D N 2.436 122.757 120.400 -0.132 0.000 2.396 133 D HA 0.531 5.172 4.640 0.001 0.000 0.225 133 D C 0.047 176.170 176.300 -0.295 0.000 1.121 133 D CA -0.265 53.656 54.000 -0.131 0.000 0.853 133 D CB 1.741 42.507 40.800 -0.058 0.000 1.043 133 D HN 0.739 nan 8.370 nan 0.000 0.500 134 A N 2.885 125.495 122.820 -0.350 0.000 2.545 134 A HA 0.117 4.438 4.320 0.001 0.000 0.277 134 A C 1.564 179.065 177.584 -0.139 0.000 1.301 134 A CA 0.042 51.723 52.037 -0.592 0.000 0.935 134 A CB -0.172 18.370 19.000 -0.764 0.000 1.093 134 A HN 0.469 nan 8.150 nan 0.000 0.519 135 S N 0.144 115.808 115.700 -0.060 0.000 2.489 135 S HA -0.015 4.456 4.470 0.001 0.000 0.228 135 S C 1.191 175.832 174.600 0.069 0.000 0.995 135 S CA 0.552 58.761 58.200 0.014 0.000 0.934 135 S CB -0.684 62.522 63.200 0.009 0.000 0.771 135 S HN 0.879 nan 8.310 nan 0.000 0.522 136 S N 0.824 116.594 115.700 0.117 0.000 2.576 136 S HA 0.408 4.879 4.470 0.001 0.000 0.276 136 S C 0.612 175.335 174.600 0.205 0.000 1.339 136 S CA -0.690 57.617 58.200 0.178 0.000 1.039 136 S CB 1.092 64.444 63.200 0.254 0.000 0.902 136 S HN 0.133 nan 8.310 nan 0.000 0.516 137 K N 1.735 122.243 120.400 0.180 0.000 2.148 137 K HA -0.032 4.288 4.320 0.001 0.000 0.204 137 K C 2.254 179.008 176.600 0.257 0.000 1.050 137 K CA 1.401 57.789 56.287 0.169 0.000 0.942 137 K CB -0.393 32.245 32.500 0.231 0.000 0.724 137 K HN 0.701 nan 8.250 nan 0.000 0.446 138 Q N -1.075 118.922 119.800 0.328 0.000 2.119 138 Q HA -0.057 4.284 4.340 0.001 0.000 0.201 138 Q C 1.758 178.001 176.000 0.406 0.000 0.972 138 Q CA 1.387 57.439 55.803 0.416 0.000 0.847 138 Q CB -0.252 28.777 28.738 0.485 0.000 0.903 138 Q HN 0.339 nan 8.270 nan 0.000 0.433 139 F N 0.891 120.953 119.950 0.187 0.000 2.128 139 F HA -0.147 4.381 4.527 0.002 0.000 0.295 139 F C 1.987 177.932 175.800 0.242 0.000 1.100 139 F CA 1.299 59.246 58.000 -0.088 0.000 1.260 139 F CB 0.038 38.988 39.000 -0.084 0.000 1.009 139 F HN 0.009 nan 8.300 nan 0.000 0.476 140 Q N -0.974 119.058 119.800 0.386 0.000 2.226 140 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 140 Q C 0.979 177.098 176.000 0.198 0.000 0.975 140 Q CA 1.288 57.260 55.803 0.281 0.000 0.866 140 Q CB -0.230 28.457 28.738 -0.085 0.000 0.915 140 Q HN 0.528 nan 8.270 nan 0.000 0.440 141 H N -1.514 117.721 119.070 0.275 0.000 2.505 141 H HA 0.051 4.608 4.556 0.001 0.000 0.289 141 H C -0.567 174.773 175.328 0.020 0.000 1.052 141 H CA -0.396 55.741 56.048 0.148 0.000 1.156 141 H CB -0.323 29.502 29.762 0.105 0.000 1.507 141 H HN 0.209 nan 8.280 nan 0.000 0.548 142 Y N 2.480 122.710 120.300 -0.117 0.000 2.712 142 Y HA -0.057 4.494 4.550 0.002 0.000 0.333 142 Y C 0.841 176.442 175.900 -0.498 0.000 1.225 142 Y CA 0.711 58.595 58.100 -0.360 0.000 1.499 142 Y CB 0.683 38.722 38.460 -0.702 0.000 1.288 142 Y HN -0.052 nan 8.280 nan 0.000 0.575 143 K N 2.585 122.325 120.400 -1.101 0.000 2.485 143 K HA 0.209 4.530 4.320 0.001 0.000 0.200 143 K C -0.441 175.529 176.600 -1.050 0.000 1.352 143 K CA 0.678 56.439 56.287 -0.876 0.000 0.953 143 K CB 0.622 32.870 32.500 -0.420 0.000 1.387 143 K HN 0.652 nan 8.250 nan 0.000 0.512 144 S N -0.794 114.258 115.700 -1.081 0.000 2.611 144 S HA 0.668 5.138 4.470 0.001 0.000 0.268 144 S C -0.231 174.203 174.600 -0.277 0.000 1.156 144 S CA -0.220 57.609 58.200 -0.619 0.000 0.817 144 S CB 1.689 64.707 63.200 -0.303 0.000 1.122 144 S HN 0.481 nan 8.310 nan 0.000 0.466 145 G N 0.219 108.987 108.800 -0.053 0.000 2.685 145 G HA2 0.011 3.972 3.960 0.001 0.000 0.387 145 G HA3 0.011 3.972 3.960 0.001 0.000 0.387 145 G C -0.932 174.047 174.900 0.131 0.000 1.324 145 G CA -0.503 44.615 45.100 0.030 0.000 0.878 145 G HN 1.355 nan 8.290 nan 0.000 0.527 146 I N 0.837 121.434 120.570 0.044 0.000 2.281 146 I HA 0.291 4.462 4.170 0.001 0.000 0.293 146 I C 0.551 176.756 176.117 0.147 0.000 1.085 146 I CA -0.404 60.907 61.300 0.018 0.000 1.257 146 I CB 0.534 38.496 38.000 -0.062 0.000 1.430 146 I HN 0.439 nan 8.210 nan 0.000 0.489 147 F N 6.402 126.376 119.950 0.040 0.000 2.578 147 F HA 0.008 4.535 4.527 0.002 0.000 0.381 147 F C 1.307 177.154 175.800 0.078 0.000 1.069 147 F CA 0.122 58.155 58.000 0.055 0.000 1.231 147 F CB 0.774 39.717 39.000 -0.095 0.000 1.086 147 F HN 0.526 nan 8.300 nan 0.000 0.564 148 S N 3.465 118.850 115.700 -0.524 0.000 2.846 148 S HA 0.622 5.093 4.470 0.001 0.000 0.249 148 S C 0.301 174.589 174.600 -0.520 0.000 1.028 148 S CA -0.046 57.938 58.200 -0.359 0.000 1.043 148 S CB -0.351 62.752 63.200 -0.162 0.000 0.990 148 S HN 1.582 nan 8.310 nan 0.000 0.564 149 G N 2.062 110.151 108.800 -1.186 0.000 2.434 149 G HA2 0.120 4.080 3.960 0.001 0.000 0.671 149 G HA3 0.120 4.080 3.960 0.001 0.000 0.671 149 G C -3.404 171.242 174.900 -0.423 0.000 1.280 149 G CA -0.533 44.171 45.100 -0.660 0.000 0.975 149 G HN 0.339 nan 8.290 nan 0.000 0.510 150 P HA 0.683 nan 4.420 nan 0.000 0.282 150 P C -0.026 177.389 177.300 0.192 0.000 1.259 150 P CA 0.256 63.384 63.100 0.046 0.000 0.826 150 P CB 1.392 33.130 31.700 0.064 0.000 1.064 151 c N -2.013 116.676 118.600 0.148 0.000 3.249 151 c HA 0.744 5.315 4.570 0.001 0.000 0.358 151 c C 0.386 174.531 174.090 0.092 0.000 1.187 151 c CA -0.551 55.876 56.329 0.164 0.000 1.170 151 c CB 1.154 43.816 42.510 0.253 0.000 1.478 151 c HN 0.735 nan 8.230 nan 0.000 0.508 152 G N 0.572 109.410 108.800 0.063 0.000 2.509 152 G HA2 0.630 4.591 3.960 0.001 0.000 0.269 152 G HA3 0.630 4.591 3.960 0.001 0.000 0.269 152 G C 0.587 175.503 174.900 0.027 0.000 1.416 152 G CA 0.320 45.444 45.100 0.040 0.000 1.052 152 G HN 1.776 nan 8.290 nan 0.000 0.542 153 T N -2.392 112.171 114.554 0.016 0.000 3.228 153 T HA 0.344 4.695 4.350 0.001 0.000 0.278 153 T C 0.277 174.972 174.700 -0.008 0.000 1.014 153 T CA -0.341 61.763 62.100 0.007 0.000 0.904 153 T CB -0.053 68.822 68.868 0.012 0.000 1.110 153 T HN 0.262 nan 8.240 nan 0.000 0.541 154 K N 2.280 122.674 120.400 -0.010 0.000 2.310 154 K HA 0.381 4.701 4.320 0.001 0.000 0.290 154 K C -0.259 176.323 176.600 -0.030 0.000 1.077 154 K CA -0.398 55.878 56.287 -0.018 0.000 0.922 154 K CB 0.902 33.395 32.500 -0.012 0.000 1.057 154 K HN 0.391 nan 8.250 nan 0.000 0.479 155 L N 4.178 125.378 121.223 -0.039 0.000 2.418 155 L HA 0.036 4.377 4.340 0.001 0.000 0.274 155 L C 0.682 177.525 176.870 -0.045 0.000 1.135 155 L CA 0.027 54.838 54.840 -0.048 0.000 0.870 155 L CB -0.142 41.877 42.059 -0.066 0.000 1.154 155 L HN 0.797 nan 8.230 nan 0.000 0.462 156 N N 0.139 118.825 118.700 -0.023 0.000 2.039 156 N HA 0.073 4.814 4.740 0.001 0.000 0.228 156 N C -0.354 175.211 175.510 0.090 0.000 1.369 156 N CA -0.517 52.538 53.050 0.008 0.000 0.806 156 N CB 0.300 38.792 38.487 0.009 0.000 1.190 156 N HN 0.615 nan 8.380 nan 0.000 0.506 157 H N -0.545 118.485 119.070 -0.067 0.000 2.954 157 H HA 0.700 5.257 4.556 0.001 0.000 0.361 157 H C -0.931 174.388 175.328 -0.015 0.000 1.122 157 H CA -0.630 55.385 56.048 -0.054 0.000 1.217 157 H CB 1.845 31.527 29.762 -0.134 0.000 1.776 157 H HN 0.237 nan 8.280 nan 0.000 0.533 158 G N 2.732 111.296 108.800 -0.394 0.000 2.379 158 G HA2 0.574 4.535 3.960 0.001 0.000 0.327 158 G HA3 0.574 4.535 3.960 0.001 0.000 0.327 158 G C -0.834 173.873 174.900 -0.322 0.000 1.145 158 G CA -0.029 45.033 45.100 -0.063 0.000 0.905 158 G HN 0.744 nan 8.290 nan 0.000 0.466 159 V N -0.649 119.173 119.914 -0.154 0.000 3.103 159 V HA 0.862 4.983 4.120 0.001 0.000 0.311 159 V C -0.790 175.227 176.094 -0.127 0.000 1.322 159 V CA -1.078 61.119 62.300 -0.172 0.000 1.063 159 V CB 1.514 33.272 31.823 -0.109 0.000 1.090 159 V HN 0.618 nan 8.190 nan 0.000 0.462 160 V N 1.002 120.869 119.914 -0.078 0.000 2.656 160 V HA 0.538 4.659 4.120 0.001 0.000 0.307 160 V C -0.450 175.668 176.094 0.040 0.000 1.051 160 V CA -0.382 61.892 62.300 -0.042 0.000 0.893 160 V CB 1.724 33.532 31.823 -0.024 0.000 0.999 160 V HN 0.753 nan 8.190 nan 0.000 0.426 161 I N 4.746 125.334 120.570 0.030 0.000 2.312 161 I HA 0.206 4.377 4.170 0.001 0.000 0.291 161 I C 0.895 177.133 176.117 0.203 0.000 1.031 161 I CA -0.207 61.158 61.300 0.109 0.000 1.293 161 I CB 1.652 39.632 38.000 -0.033 0.000 1.403 161 I HN 0.623 nan 8.210 nan 0.000 0.484 162 V N 2.700 122.790 119.914 0.293 0.000 3.621 162 V HA 0.665 4.786 4.120 0.001 0.000 0.285 162 V C 0.586 176.920 176.094 0.399 0.000 1.346 162 V CA 0.302 62.810 62.300 0.348 0.000 1.104 162 V CB -0.408 31.616 31.823 0.335 0.000 0.913 162 V HN 0.887 nan 8.190 nan 0.000 0.432 163 G N -0.000 109.024 108.800 0.374 0.000 2.315 163 G HA2 0.502 4.463 3.960 0.001 0.000 0.294 163 G HA3 0.502 4.463 3.960 0.001 0.000 0.294 163 G C -1.740 173.407 174.900 0.412 0.000 1.300 163 G CA -0.166 45.080 45.100 0.243 0.000 0.843 163 G HN 1.061 nan 8.290 nan 0.000 0.527 164 Y N -2.608 117.819 120.300 0.212 0.000 2.552 164 Y HA 0.836 5.387 4.550 0.002 0.000 0.337 164 Y C -1.223 174.683 175.900 0.011 0.000 1.094 164 Y CA -2.316 55.849 58.100 0.107 0.000 1.028 164 Y CB 1.370 39.837 38.460 0.012 0.000 1.321 164 Y HN 1.012 nan 8.280 nan 0.000 0.456 165 W N 5.732 126.817 121.300 -0.358 0.000 3.573 165 W HA 0.484 5.144 4.660 0.001 0.000 0.306 165 W C -0.724 175.338 176.519 -0.762 0.000 1.227 165 W CA -0.917 56.143 57.345 -0.475 0.000 1.212 165 W CB 1.673 30.895 29.460 -0.397 0.000 1.331 165 W HN 0.866 nan 8.180 nan 0.000 0.524 166 K N 1.125 121.400 120.400 -0.208 0.000 1.795 166 K HA -0.322 3.998 4.320 0.001 0.000 0.138 166 K C 0.315 176.696 176.600 -0.365 0.000 1.027 166 K CA 2.328 58.265 56.287 -0.584 0.000 0.303 166 K CB -1.281 30.660 32.500 -0.930 0.000 0.699 166 K HN 0.707 nan 8.250 nan 0.000 0.789 167 D N 0.763 120.956 120.400 -0.346 0.000 2.593 167 D HA 0.187 4.827 4.640 0.001 0.000 0.241 167 D C -0.178 176.054 176.300 -0.114 0.000 1.257 167 D CA -0.047 53.836 54.000 -0.195 0.000 0.828 167 D CB -0.277 40.470 40.800 -0.088 0.000 1.049 167 D HN 0.480 nan 8.370 nan 0.000 0.490 168 Y N -3.433 116.781 120.300 -0.144 0.000 2.677 168 Y HA 0.725 5.276 4.550 0.001 0.000 0.334 168 Y C -1.375 174.506 175.900 -0.032 0.000 1.154 168 Y CA -2.123 55.921 58.100 -0.093 0.000 1.070 168 Y CB 0.630 39.113 38.460 0.038 0.000 1.294 168 Y HN -0.212 nan 8.280 nan 0.000 0.475 169 W N 1.584 123.139 121.300 0.425 0.000 2.496 169 W HA 0.717 5.378 4.660 0.001 0.000 0.327 169 W C -0.956 175.825 176.519 0.437 0.000 1.086 169 W CA -0.818 56.745 57.345 0.363 0.000 1.222 169 W CB 1.662 31.282 29.460 0.268 0.000 1.304 169 W HN 0.293 nan 8.180 nan 0.000 0.547 170 I N 3.743 124.705 120.570 0.652 0.000 2.312 170 I HA 0.241 4.412 4.170 0.001 0.000 0.290 170 I C -0.489 175.892 176.117 0.440 0.000 1.008 170 I CA -0.808 60.787 61.300 0.492 0.000 1.226 170 I CB 0.462 38.687 38.000 0.376 0.000 1.371 170 I HN -0.020 nan 8.210 nan 0.000 0.468 171 V N 7.013 127.174 119.914 0.411 0.000 2.417 171 V HA 0.389 4.510 4.120 0.001 0.000 0.291 171 V C 0.216 176.508 176.094 0.330 0.000 1.024 171 V CA -0.769 61.725 62.300 0.323 0.000 0.861 171 V CB 1.832 33.803 31.823 0.247 0.000 0.985 171 V HN 0.684 nan 8.190 nan 0.000 0.436 172 R N 3.941 124.562 120.500 0.201 0.000 2.221 172 R HA 0.339 4.680 4.340 0.001 0.000 0.327 172 R C -0.349 175.846 176.300 -0.175 0.000 1.033 172 R CA -0.308 55.726 56.100 -0.110 0.000 0.887 172 R CB 0.594 30.881 30.300 -0.023 0.000 1.057 172 R HN 0.776 nan 8.270 nan 0.000 0.455 173 N N 0.763 119.307 118.700 -0.259 0.000 2.502 173 N HA 0.181 4.922 4.740 0.001 0.000 0.280 173 N C -0.706 174.586 175.510 -0.364 0.000 1.223 173 N CA -0.480 52.350 53.050 -0.367 0.000 0.966 173 N CB 1.773 39.900 38.487 -0.599 0.000 1.203 173 N HN 0.605 nan 8.380 nan 0.000 0.565 174 S N -0.158 115.264 115.700 -0.464 0.000 2.592 174 S HA 0.280 4.751 4.470 0.001 0.000 0.243 174 S C -0.423 174.046 174.600 -0.218 0.000 1.160 174 S CA -0.679 57.295 58.200 -0.375 0.000 1.145 174 S CB -0.494 62.414 63.200 -0.487 0.000 0.909 174 S HN 0.528 nan 8.310 nan 0.000 0.487 175 W N 2.142 123.283 121.300 -0.265 0.000 2.926 175 W HA 0.596 5.256 4.660 0.001 0.000 0.419 175 W C 1.101 177.582 176.519 -0.064 0.000 0.993 175 W CA -0.474 56.740 57.345 -0.219 0.000 2.025 175 W CB -0.413 28.831 29.460 -0.360 0.000 1.152 175 W HN 0.744 nan 8.180 nan 0.000 0.659 176 G N 0.849 109.721 108.800 0.120 0.000 2.796 176 G HA2 -0.283 3.677 3.960 0.001 0.000 0.571 176 G HA3 -0.283 3.677 3.960 0.001 0.000 0.571 176 G C 0.707 175.664 174.900 0.094 0.000 1.370 176 G CA -0.507 44.660 45.100 0.111 0.000 0.856 176 G HN 0.220 nan 8.290 nan 0.000 0.538 177 R N -0.721 119.745 120.500 -0.056 0.000 2.275 177 R HA 0.089 4.430 4.340 0.001 0.000 0.199 177 R C 1.383 177.483 176.300 -0.333 0.000 0.989 177 R CA 1.055 57.025 56.100 -0.217 0.000 1.016 177 R CB -0.026 30.052 30.300 -0.369 0.000 0.918 177 R HN 0.562 nan 8.270 nan 0.000 0.473 178 Y N -1.661 118.732 120.300 0.155 0.000 2.471 178 Y HA 0.016 4.566 4.550 0.001 0.000 0.286 178 Y C 0.218 176.229 175.900 0.185 0.000 1.188 178 Y CA -0.413 57.765 58.100 0.130 0.000 1.286 178 Y CB -0.088 38.431 38.460 0.099 0.000 1.072 178 Y HN 0.113 nan 8.280 nan 0.000 0.517 179 W N 0.744 122.117 121.300 0.122 0.000 2.573 179 W HA 0.541 5.202 4.660 0.001 0.000 0.326 179 W C 0.636 177.215 176.519 0.100 0.000 1.049 179 W CA -0.175 57.255 57.345 0.142 0.000 1.220 179 W CB 0.874 30.485 29.460 0.250 0.000 1.373 179 W HN 0.270 nan 8.180 nan 0.000 0.507 180 G N 3.613 111.869 108.800 -0.907 0.000 2.574 180 G HA2 -0.324 3.637 3.960 0.001 0.000 0.282 180 G HA3 -0.324 3.637 3.960 0.001 0.000 0.282 180 G C -0.320 174.391 174.900 -0.316 0.000 1.257 180 G CA 0.182 44.807 45.100 -0.792 0.000 0.956 180 G HN 0.702 nan 8.290 nan 0.000 0.560 181 E N 1.325 121.470 120.200 -0.091 0.000 1.856 181 E HA 0.306 4.657 4.350 0.001 0.000 0.263 181 E C 0.272 176.942 176.600 0.116 0.000 1.137 181 E CA -0.075 56.324 56.400 -0.000 0.000 1.007 181 E CB 0.256 29.993 29.700 0.061 0.000 1.117 181 E HN 0.409 nan 8.360 nan 0.000 0.438 182 Q N 0.751 120.579 119.800 0.046 0.000 2.453 182 Q HA -0.265 4.076 4.340 0.001 0.000 0.294 182 Q C 0.805 176.892 176.000 0.145 0.000 1.295 182 Q CA 1.221 57.059 55.803 0.059 0.000 0.853 182 Q CB -1.884 26.902 28.738 0.079 0.000 1.193 182 Q HN 1.053 nan 8.270 nan 0.000 0.461 183 G N -2.388 106.503 108.800 0.151 0.000 2.195 183 G HA2 -0.315 3.646 3.960 0.001 0.000 0.224 183 G HA3 -0.315 3.646 3.960 0.001 0.000 0.224 183 G C -0.236 174.683 174.900 0.031 0.000 0.990 183 G CA 0.178 45.349 45.100 0.119 0.000 0.639 183 G HN 0.296 nan 8.290 nan 0.000 0.514 184 Y N -0.397 120.029 120.300 0.210 0.000 2.602 184 Y HA 0.826 5.377 4.550 0.001 0.000 0.330 184 Y C 0.410 176.406 175.900 0.160 0.000 1.114 184 Y CA -0.943 57.281 58.100 0.206 0.000 1.182 184 Y CB 1.756 40.305 38.460 0.148 0.000 1.305 184 Y HN 0.257 nan 8.280 nan 0.000 0.502 185 I N 1.077 121.817 120.570 0.283 0.000 2.656 185 I HA 0.471 4.642 4.170 0.001 0.000 0.292 185 I C -1.365 174.786 176.117 0.056 0.000 1.144 185 I CA -0.849 60.416 61.300 -0.058 0.000 1.038 185 I CB 1.452 39.179 38.000 -0.455 0.000 1.244 185 I HN 0.604 nan 8.210 nan 0.000 0.420 186 R N 7.692 128.190 120.500 -0.003 0.000 2.207 186 R HA 0.575 4.916 4.340 0.001 0.000 0.334 186 R C -1.080 175.281 176.300 0.101 0.000 1.013 186 R CA -0.431 55.690 56.100 0.035 0.000 0.858 186 R CB 1.402 31.493 30.300 -0.348 0.000 1.094 186 R HN 0.572 nan 8.270 nan 0.000 0.457 187 M N 2.608 122.390 119.600 0.303 0.000 2.227 187 M HA 0.286 4.767 4.480 0.001 0.000 0.335 187 M C -0.097 176.435 176.300 0.387 0.000 1.053 187 M CA -0.615 54.911 55.300 0.377 0.000 0.973 187 M CB 2.086 34.955 32.600 0.449 0.000 1.623 187 M HN 0.298 nan 8.290 nan 0.000 0.434 188 K N 2.983 123.543 120.400 0.265 0.000 2.485 188 K HA 0.102 4.423 4.320 0.001 0.000 0.277 188 K C -0.468 176.222 176.600 0.149 0.000 0.990 188 K CA 0.196 56.588 56.287 0.174 0.000 0.994 188 K CB 0.686 33.241 32.500 0.092 0.000 0.906 188 K HN 0.632 nan 8.250 nan 0.000 0.488 189 R N 3.658 124.149 120.500 -0.014 0.000 2.205 189 R HA 0.086 4.427 4.340 0.001 0.000 0.342 189 R C 0.632 176.931 176.300 -0.001 0.000 1.058 189 R CA -0.230 55.819 56.100 -0.084 0.000 0.904 189 R CB 0.672 30.723 30.300 -0.416 0.000 1.089 189 R HN 0.514 nan 8.270 nan 0.000 0.471 190 V N -0.211 119.750 119.914 0.078 0.000 3.528 190 V HA 0.357 4.478 4.120 0.001 0.000 0.294 190 V C 0.817 176.945 176.094 0.057 0.000 1.404 190 V CA 0.290 62.622 62.300 0.053 0.000 1.065 190 V CB -0.224 31.635 31.823 0.059 0.000 0.904 190 V HN 0.954 nan 8.190 nan 0.000 0.435 191 G N 0.028 108.877 108.800 0.081 0.000 2.741 191 G HA2 0.300 4.261 3.960 0.001 0.000 0.222 191 G HA3 0.300 4.261 3.960 0.001 0.000 0.222 191 G C 0.740 175.689 174.900 0.082 0.000 1.364 191 G CA -0.105 45.040 45.100 0.075 0.000 0.866 191 G HN 2.241 nan 8.290 nan 0.000 0.555 192 G N -1.942 106.898 108.800 0.066 0.000 2.574 192 G HA2 -0.138 3.823 3.960 0.001 0.000 0.286 192 G HA3 -0.138 3.823 3.960 0.001 0.000 0.286 192 G C 1.375 176.319 174.900 0.073 0.000 1.212 192 G CA 1.421 46.557 45.100 0.061 0.000 0.979 192 G HN 2.173 nan 8.290 nan 0.000 0.557 193 c N 2.971 121.610 118.600 0.064 0.000 2.613 193 c HA 0.586 5.157 4.570 0.001 0.000 0.273 193 c C 1.609 175.744 174.090 0.074 0.000 1.304 193 c CA 0.877 57.242 56.329 0.059 0.000 1.702 193 c CB -1.717 40.816 42.510 0.038 0.000 1.792 193 c HN 2.366 nan 8.230 nan 0.000 0.588 194 G N 0.796 109.661 108.800 0.108 0.000 2.733 194 G HA2 -0.079 3.882 3.960 0.001 0.000 0.686 194 G HA3 -0.079 3.882 3.960 0.001 0.000 0.686 194 G C -0.697 174.285 174.900 0.137 0.000 1.373 194 G CA -0.679 44.514 45.100 0.155 0.000 0.838 194 G HN 0.349 nan 8.290 nan 0.000 0.588 195 L N 1.161 122.495 121.223 0.185 0.000 2.513 195 L HA 0.426 4.767 4.340 0.001 0.000 0.272 195 L C 1.707 178.676 176.870 0.165 0.000 1.187 195 L CA 1.225 56.169 54.840 0.174 0.000 0.895 195 L CB -0.084 42.111 42.059 0.227 0.000 1.147 195 L HN 1.713 nan 8.230 nan 0.000 0.483 196 c N 3.246 121.927 118.600 0.134 0.000 4.358 196 c HA -0.133 4.438 4.570 0.001 0.000 0.287 196 c C 1.461 175.573 174.090 0.036 0.000 1.414 196 c CA 0.498 56.879 56.329 0.087 0.000 1.949 196 c CB -2.883 39.679 42.510 0.087 0.000 1.274 196 c HN 1.789 nan 8.230 nan 0.000 0.793 197 G N -0.441 108.387 108.800 0.047 0.000 2.160 197 G HA2 -0.350 3.611 3.960 0.001 0.000 0.251 197 G HA3 -0.350 3.611 3.960 0.001 0.000 0.251 197 G C 0.564 175.468 174.900 0.006 0.000 1.008 197 G CA 0.473 45.585 45.100 0.020 0.000 0.724 197 G HN 1.013 nan 8.290 nan 0.000 0.514 198 I N -0.246 120.340 120.570 0.025 0.000 2.423 198 I HA 0.005 4.176 4.170 0.001 0.000 0.254 198 I C 2.449 178.525 176.117 -0.069 0.000 1.151 198 I CA 2.031 63.317 61.300 -0.022 0.000 1.421 198 I CB -0.004 37.985 38.000 -0.019 0.000 1.079 198 I HN 0.407 nan 8.210 nan 0.000 0.431 199 A N -0.022 122.787 122.820 -0.019 0.000 2.275 199 A HA 0.096 4.417 4.320 0.001 0.000 0.212 199 A C 2.089 179.647 177.584 -0.042 0.000 1.201 199 A CA -0.115 51.908 52.037 -0.023 0.000 0.843 199 A CB -0.332 18.706 19.000 0.062 0.000 0.873 199 A HN 0.329 nan 8.150 nan 0.000 0.492 200 R N -1.450 119.006 120.500 -0.074 0.000 2.075 200 R HA 0.026 4.367 4.340 0.001 0.000 0.232 200 R C -0.176 175.880 176.300 -0.406 0.000 1.126 200 R CA 1.043 57.041 56.100 -0.170 0.000 0.963 200 R CB -0.078 30.147 30.300 -0.126 0.000 0.858 200 R HN 0.378 nan 8.270 nan 0.000 0.435 201 L N 0.951 122.030 121.223 -0.241 0.000 2.470 201 L HA 0.383 4.724 4.340 0.001 0.000 0.256 201 L C -2.859 173.988 176.870 -0.038 0.000 1.357 201 L CA -1.977 52.720 54.840 -0.238 0.000 0.902 201 L CB 1.823 43.836 42.059 -0.077 0.000 1.121 201 L HN -0.181 nan 8.230 nan 0.000 0.507 202 P HA 0.541 nan 4.420 nan 0.000 0.290 202 P C -1.661 175.488 177.300 -0.251 0.000 1.275 202 P CA -0.308 62.736 63.100 -0.093 0.000 0.841 202 P CB 1.181 32.843 31.700 -0.063 0.000 1.042 203 Y N 0.971 121.311 120.300 0.067 0.000 2.597 203 Y HA 0.579 5.130 4.550 0.001 0.000 0.340 203 Y C -0.480 175.461 175.900 0.069 0.000 1.097 203 Y CA -0.409 57.719 58.100 0.047 0.000 1.037 203 Y CB 1.956 40.507 38.460 0.151 0.000 1.305 203 Y HN 0.402 nan 8.280 nan 0.000 0.463 204 Y N -0.148 120.227 120.300 0.125 0.000 2.544 204 Y HA 0.828 5.379 4.550 0.001 0.000 0.342 204 Y C -3.470 172.299 175.900 -0.218 0.000 1.062 204 Y CA -3.188 54.889 58.100 -0.038 0.000 1.023 204 Y CB 1.482 39.925 38.460 -0.028 0.000 1.308 204 Y HN 0.222 nan 8.280 nan 0.000 0.457 205 P HA 0.311 nan 4.420 nan 0.000 0.279 205 P C -0.731 176.578 177.300 0.016 0.000 1.252 205 P CA -0.210 62.748 63.100 -0.237 0.000 0.811 205 P CB 2.035 33.632 31.700 -0.172 0.000 1.035 206 T N -1.665 112.876 114.554 -0.021 0.000 2.908 206 T HA 0.670 5.021 4.350 0.001 0.000 0.290 206 T C -0.778 173.921 174.700 -0.002 0.000 1.034 206 T CA -0.843 61.273 62.100 0.026 0.000 1.010 206 T CB 2.012 70.889 68.868 0.015 0.000 1.068 206 T HN 0.502 nan 8.240 nan 0.000 0.481 207 K N 0.961 121.361 120.400 0.001 0.000 2.550 207 K HA 0.644 4.965 4.320 0.001 0.000 0.252 207 K C -0.341 176.255 176.600 -0.005 0.000 0.943 207 K CA -0.808 55.475 56.287 -0.006 0.000 0.806 207 K CB 2.043 34.537 32.500 -0.011 0.000 1.289 207 K HN 0.972 nan 8.250 nan 0.000 0.435 208 A N 0.000 122.817 122.820 -0.006 0.000 2.254 208 A HA 0.000 4.321 4.320 0.001 0.000 0.244 208 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 208 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486